methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate

C29H45NO8 — CID 66951984

IUPACmethyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
SMILESCCCCC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)CC(C)CC)C(=O)OC)cc1OC(=O)CCCC
InChIInChI=1S/C29H45NO8/c1-7-10-12-25(31)37-23-15-14-22(17-24(23)38-26(32)13-11-8-2)19-29(30,28(34)35-6)18-21(5)36-27(33)16-20(4)9-3/h14-15,17,20-21H,7-13,16,18-19,30H2,1-6H3/t20?,21?,29-/m1/s1
InChIKeyIRJMVRBNTCXTHJ-CMDAQFAFSA-N
MW535.68 g/mol
LogP5.05
Rot. Bonds17

About methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate

methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate (PubChem CID 66951984) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
PubChem CID66951984
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
SMILESCCCCC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)CC(C)CC)C(=O)OC)cc1OC(=O)CCCC
InChIInChI=1S/C29H45NO8/c1-7-10-12-25(31)37-23-15-14-22(17-24(23)38-26(32)13-11-8-2)19-29(30,28(34)35-6)18-21(5)36-27(33)16-20(4)9-3/h14-15,17,20-21H,7-13,16,18-19,30H2,1-6H3/t20?,21?,29-/m1/s1
InChIKeyIRJMVRBNTCXTHJ-CMDAQFAFSA-N
XLogP5.05
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91546079
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66949882
methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 91392086
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91252000
methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
CID 66947001
methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 91087404
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949809
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid
CID 66947401
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949904
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate
CID 66945471
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
CID 66951410
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
CID 66949480

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate (CID 66951984) is methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate is CCCCC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)CC(C)CC)C(=O)OC)cc1OC(=O)CCCC.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate?
The InChIKey is IRJMVRBNTCXTHJ-CMDAQFAFSA-N. The full InChI is InChI=1S/C29H45NO8/c1-7-10-12-25(31)37-23-15-14-22(17-24(23)38-26(32)13-11-8-2)19-29(30,28(34)35-6)18-21(5)36-27(33)16-20(4)9-3/h14-15,17,20-21H,7-13,16,18-19,30H2,1-6H3/t20?,21?,29-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate?
methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate has a molecular weight of 535.68 g/mol, XLogP of 5.05, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate is sourced from PubChem (CID 66951984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).